Graduate School of Pharmaceutical Sciences, Nagoya City University, 3-1 Tanabe-dori, Nagoya, Japan.
Chem Commun (Camb). 2012 May 16;48(39):4752-4. doi: 10.1039/c2cc30353a. Epub 2012 Apr 4.
A novel methodology is presented for evaluating a dynamic ensemble of oligosaccharide conformations by lanthanide-assisted NMR spectroscopy combined with molecular dynamics (MD) simulations. The results obtained using the GM3 trisaccharide demonstrated that pseudocontact shift measurements offer a valuable experimental tool for the validation of MD simulations of highly flexible biomolecules.
本文提出了一种新的方法，通过镧系元素辅助 NMR 光谱学结合分子动力学（MD）模拟来评估寡糖构象的动态集合。使用 GM3 三糖获得的结果表明，伪接触位移测量为高度灵活的生物分子的 MD 模拟验证提供了一种有价值的实验工具。
